2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-(quinolin-3-ylmethyl)acetamide

• ChemBase编号: 330533
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCc1cc2c(nc1)cccc2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1OCC(=O)NCc1cnc2c(c1)cccc2)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C30H31N3O4/c1-3-33(4-2)18-25-14-22(23-10-12-28-29(15-23)37-20-36-28)9-11-27(25)35-19-30(34)32-17-21-13-24-7-5-6-8-26(24)31-16-21/h5-16H,3-4,17-20H2,1-2H3,(H,32,34)
• InChIKey: HQMPFFWSZAEZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-(quinolin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-(quinolin-3-ylmethyl)acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy}-N-(3-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.239316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4378358
• LogD (pH = 7.4): 3.1462312
• Log P: 4.5178905
• 摩尔折射率: 142.8016 cm^3
• 极化性: 58.12818 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.94
• LOG S: -4.26
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7